7-(2,6-dimethylhept-5-en-1-yl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 756154
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)c1ccccc1
• Canonical SMILES: CC(CN1CCn2c(CC1)nnc2c1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C21H30N4/c1-17(2)8-7-9-18(3)16-24-13-12-20-22-23-21(25(20)15-14-24)19-10-5-4-6-11-19/h4-6,8,10-11,18H,7,9,12-16H2,1-3H3
• InChIKey: GZNUXWUPCHSEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,6-dimethylhept-5-en-1-yl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(2,6-dimethylhept-5-en-1-yl)-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(2,6-dimethyl-5-hepten-1-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8574167
• LogD (pH = 7.4): 2.375099
• Log P: 4.1268387
• Molar Refractivity: 117.3742 cm^3
• Polarizability: 40.91948 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.42
• LOG S: -4.82
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6